Project description

A library to handle the reading and writing of a gro file.

Installation

pip install groio

Usage

importgroio#Read a gro filetitle,atoms,box=groio.parse_file("filin.gro")#Write a gro filewithopen("filout.gro","w")asf:forlineingroio.write_gro(title,output_atoms,box):print(line,end='',file=f)#Renumber the atoms to avoid number above 100 000atoms=groio.renumber(atoms)

The function parse_file returns :

title: the title of the system as written on line 1 of the file as a string